5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

About 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (PubChem CID 172518487) has the molecular formula C125H106BN5O and a molecular weight of 1705.07 g/mol. Its IUPAC name is 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

Molecular Properties

Compound Name	5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
PubChem CID	172518487
Molecular Formula	C125H106BN5O
Molecular Weight	1705.07 g/mol
Exact Mass	1703.85
IUPAC Name	5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
SMILES	CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4N5c4ccccc4)cc4c2B3c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2N4c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
InChI	InChI=1S/C125H106BN5O/c1-121(2,3)89-57-65-94(66-58-89)127(95-67-59-90(60-68-95)122(4,5)6)98-73-75-108-112(81-98)130(119-100(83-36-18-13-19-37-83)46-34-47-101(119)84-38-20-14-21-39-84)114-79-88(87-56-77-111-107(78-87)125(104-50-28-31-53-110(104)129(111)93-44-26-17-27-45-93)105-51-29-32-54-116(105)132-117-55-33-30-52-106(117)125)80-115-118(114)126(108)109-76-74-99(128(96-69-61-91(62-70-96)123(7,8)9)97-71-63-92(64-72-97)124(10,11)12)82-113(109)131(115)120-102(85-40-22-15-23-41-85)48-35-49-103(120)86-42-24-16-25-43-86/h13-82H,1-12H3
InChIKey	GWCSMNURSJPKLJ-UHFFFAOYSA-N
XLogP	32.51
TPSA	25.43 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1705.07
LogP ≤ 5	32.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The IUPAC name of 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (CID 172518487) is 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

What is the SMILES notation for 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The canonical SMILES for 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4N5c4ccccc4)cc4c2B3c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2N4c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The InChIKey is GWCSMNURSJPKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C125H106BN5O/c1-121(2,3)89-57-65-94(66-58-89)127(95-67-59-90(60-68-95)122(4,5)6)98-73-75-108-112(81-98)130(119-100(83-36-18-13-19-37-83)46-34-47-101(119)84-38-20-14-21-39-84)114-79-88(87-56-77-111-107(78-87)125(104-50-28-31-53-110(104)129(111)93-44-26-17-27-45-93)105-51-29-32-54-116(105)132-117-55-33-30-52-106(117)125)80-115-118(114)126(108)109-76-74-99(128(96-69-61-91(62-70-96)123(7,8)9)97-71-63-92(64-72-97)124(10,11)12)82-113(109)131(115)120-102(85-40-22-15-23-41-85)48-35-49-103(120)86-42-24-16-25-43-86/h13-82H,1-12H3.

What are the key properties of 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

Where does this data come from?

All data for 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is sourced from PubChem (CID 172518487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).