25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine

C152H154B2N6O2 — CID 174044977

About 25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine

25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine (PubChem CID 174044977) has the molecular formula C152H154B2N6O2 and a molecular weight of 2118.57 g/mol. Its IUPAC name is 25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine.

Molecular Properties

• Compound Name: 25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine
• PubChem CID: 174044977
• Molecular Formula: C152H154B2N6O2
• Molecular Weight: 2118.57 g/mol
• Exact Mass: 2117.23
• IUPAC Name: 25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc(-c4ccc(-c5cccc(N(c6ccccc6)c6cc7c8c(c6)N(c6ccc9c(c6)C(C)(C)CCC9(C)C)c6c(oc9cc%10c(cc69)C(C)(C)CCC%10(C)C)B8c6cc(C(C)(C)C)ccc6N7c6ccc(C(C)(C)C)cc6-c6ccccc6)c5)cc4)ccc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C152H154B2N6O2/c1-93-46-58-105(59-47-93)155(106-60-48-94(2)49-61-106)110-85-130-136-132(87-110)159(126-67-55-101(142(3,4)5)80-112(126)97-38-31-28-32-39-97)128-66-54-100(79-124(128)153(136)140-138(114-89-120-122(91-134(114)161-140)151(24,25)76-74-149(120,20)21)157(130)108-62-64-116-118(83-108)147(16,17)72-70-145(116,12)13)96-52-50-95(51-53-96)99-42-37-45-107(78-99)156(104-43-35-30-36-44-104)111-86-131-137-133(88-111)160(127-68-56-102(143(6,7)8)81-113(127)98-40-33-29-34-41-98)129-69-57-103(144(9,10)11)82-125(129)154(137)141-139(115-90-121-123(92-135(115)162-141)152(26,27)77-75-150(121,22)23)158(131)109-63-65-117-119(84-109)148(18,19)73-71-146(117,14)15/h28-69,78-92H,70-77H2,1-27H3
• InChIKey: DMXBEQYJVHJPIA-UHFFFAOYSA-N
• XLogP: 38.86
• TPSA: 45.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2118.57
LogP ≤ 5	38.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

The IUPAC name of 25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine (CID 174044977) is 25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine.

What is the SMILES notation for 25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

The canonical SMILES for 25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc(-c4ccc(-c5cccc(N(c6ccccc6)c6cc7c8c(c6)N(c6ccc9c(c6)C(C)(C)CCC9(C)C)c6c(oc9cc%10c(cc69)C(C)(C)CCC%10(C)C)B8c6cc(C(C)(C)C)ccc6N7c6ccc(C(C)(C)C)cc6-c6ccccc6)c5)cc4)ccc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of 25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

The InChIKey is DMXBEQYJVHJPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C152H154B2N6O2/c1-93-46-58-105(59-47-93)155(106-60-48-94(2)49-61-106)110-85-130-136-132(87-110)159(126-67-55-101(142(3,4)5)80-112(126)97-38-31-28-32-39-97)128-66-54-100(79-124(128)153(136)140-138(114-89-120-122(91-134(114)161-140)151(24,25)76-74-149(120,20)21)157(130)108-62-64-116-118(83-108)147(16,17)72-70-145(116,12)13)96-52-50-95(51-53-96)99-42-37-45-107(78-99)156(104-43-35-30-36-44-104)111-86-131-137-133(88-111)160(127-68-56-102(143(6,7)8)81-113(127)98-40-33-29-34-41-98)129-69-57-103(144(9,10)11)82-125(129)154(137)141-139(115-90-121-123(92-135(115)162-141)152(26,27)77-75-150(121,22)23)158(131)109-63-65-117-119(84-109)148(18,19)73-71-146(117,14)15/h28-69,78-92H,70-77H2,1-27H3.

What are the key properties of 25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine?

25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine has a molecular weight of 2118.57 g/mol, XLogP of 38.86, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[4-[3-(N-[25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-yl]anilino)phenyl]phenyl]-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-methylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine is sourced from PubChem (CID 174044977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).