12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

C165H176N2O2 — CID 155323798

About 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (PubChem CID 155323798) has the molecular formula C165H176N2O2 and a molecular weight of 2219.23 g/mol. Its IUPAC name is 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

Molecular Properties

• Compound Name: 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• PubChem CID: 155323798
• Molecular Formula: C165H176N2O2
• Molecular Weight: 2219.23 g/mol
• Exact Mass: 2217.37
• IUPAC Name: 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(C6(c7ccc(-c8ccc9c(c8)C(C)(C)c8cc(-c%10ccc%11c(c%10)C(CCCCCCCC)(CCCCCCCC)c%10ccccc%10-%11)ccc8-9)cc7)c7cc(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)c8c(oc9ccccc98)c7-c7c6cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c6oc8ccccc8c76)cc5)ccc3-4)cc21
• InChI: InChI=1S/C165H176N2O2/c1-21-25-29-33-37-49-97-163(98-50-38-34-30-26-22-2)137-57-45-41-53-127(137)133-95-69-115(105-143(133)163)113-67-93-131-129-91-65-111(101-139(129)161(17,18)141(131)103-113)109-61-71-121(72-62-109)165(122-73-63-110(64-74-122)112-66-92-130-132-94-68-114(104-142(132)162(19,20)140(130)102-112)116-70-96-134-128-54-42-46-58-138(128)164(144(134)106-116,99-51-39-35-31-27-23-3)100-52-40-36-32-28-24-4)145-108-148(167(125-87-79-119(80-88-125)159(11,12)13)126-89-81-120(82-90-126)160(14,15)16)155-152(136-56-44-48-60-150(136)168-155)153(145)154-146(165)107-147(151-135-55-43-47-59-149(135)169-156(151)154)166(123-83-75-117(76-84-123)157(5,6)7)124-85-77-118(78-86-124)158(8,9)10/h41-48,53-96,101-108H,21-40,49-52,97-100H2,1-20H3
• InChIKey: BYTFZTYBYUPQBC-UHFFFAOYSA-N
• XLogP: 48.79
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 40
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2219.23
LogP ≤ 5	48.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The IUPAC name of 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (CID 155323798) is 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

What is the SMILES notation for 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The canonical SMILES for 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(C6(c7ccc(-c8ccc9c(c8)C(C)(C)c8cc(-c%10ccc%11c(c%10)C(CCCCCCCC)(CCCCCCCC)c%10ccccc%10-%11)ccc8-9)cc7)c7cc(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)c8c(oc9ccccc98)c7-c7c6cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c6oc8ccccc8c76)cc5)ccc3-4)cc21.

What is the InChIKey of 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The InChIKey is BYTFZTYBYUPQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C165H176N2O2/c1-21-25-29-33-37-49-97-163(98-50-38-34-30-26-22-2)137-57-45-41-53-127(137)133-95-69-115(105-143(133)163)113-67-93-131-129-91-65-111(101-139(129)161(17,18)141(131)103-113)109-61-71-121(72-62-109)165(122-73-63-110(64-74-122)112-66-92-130-132-94-68-114(104-142(132)162(19,20)140(130)102-112)116-70-96-134-128-54-42-46-58-138(128)164(144(134)106-116,99-51-39-35-31-27-23-3)100-52-40-36-32-28-24-4)145-108-148(167(125-87-79-119(80-88-125)159(11,12)13)126-89-81-120(82-90-126)160(14,15)16)155-152(136-56-44-48-60-150(136)168-155)153(145)154-146(165)107-147(151-135-55-43-47-59-149(135)169-156(151)154)166(123-83-75-117(76-84-123)157(5,6)7)124-85-77-118(78-86-124)158(8,9)10/h41-48,53-96,101-108H,21-40,49-52,97-100H2,1-20H3.

What are the key properties of 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine has a molecular weight of 2219.23 g/mol, XLogP of 48.79, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is sourced from PubChem (CID 155323798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).