31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene]

C49H28N4+2 — CID 159020973

IUPAC31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene]
SMILESc1ccc(-c2cc[n+]3c(c2)-c2cccc4c2C32c3c(ccc5c6ncccc6n6c7ccccc7[n+]2c6c35)C42c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C49H28N4/c1-2-12-29(13-3-1)30-25-27-51-42(28-30)33-16-10-19-37-44(33)49(51)45-38(48(37)35-17-6-4-14-31(35)32-15-5-7-18-36(32)48)24-23-34-43(45)47-52(41-22-11-26-50-46(34)41)39-20-8-9-21-40(39)53(47)49/h1-28H/q+2
InChIKeyNLQNMEJZOAEZDU-UHFFFAOYSA-N
MW672.79 g/mol
LogP9.30
Rot. Bonds1

About 31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene]

31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene] (PubChem CID 159020973) has the molecular formula C49H28N4+2 and a molecular weight of 672.79 g/mol. Its IUPAC name is 31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene].

Molecular Properties

Compound Name31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene]
PubChem CID159020973
Molecular FormulaC49H28N4+2
Molecular Weight672.79 g/mol
Exact Mass672.23
IUPAC Name31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene]
SMILESc1ccc(-c2cc[n+]3c(c2)-c2cccc4c2C32c3c(ccc5c6ncccc6n6c7ccccc7[n+]2c6c35)C42c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C49H28N4/c1-2-12-29(13-3-1)30-25-27-51-42(28-30)33-16-10-19-37-44(33)49(51)45-38(48(37)35-17-6-4-14-31(35)32-15-5-7-18-36(32)48)24-23-34-43(45)47-52(41-22-11-26-50-46(34)41)39-20-8-9-21-40(39)53(47)49/h1-28H/q+2
InChIKeyNLQNMEJZOAEZDU-UHFFFAOYSA-N
XLogP9.30
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene] with MolForge

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Related Compounds

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10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene;30-methyl-23-oxa-12,30-diaza-5,37-diazoniaundecacyclo[22.13.1.01,5.02,22.03,19.04,12.06,11.013,18.028,38.029,37.031,36]octatriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(38),29(37),31,33,35-heptadecaene;20-oxa-9,31-diaza-6,38-diazoniadodecacyclo[19.19.0.02,6.02,38.03,19.04,16.05,9.010,15.024,40.025,30.031,39.032,37]tetraconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(40),25,27,29,32,34,36,38-octadecaene;23-oxa-10-thia-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene;23-oxa-10-thia-12,14,34-triaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13(18),14,16,20,25,27(43),28,30,32,35,37,39,41-nonadecaene;23-oxa-10-thia-12,17,34-triaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13(18),14,16,20,25,27(43),28,30,32,35,37,39,41-nonadecaene
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Frequently Asked Questions

What is the IUPAC name of 31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene]?
The IUPAC name of 31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene] (CID 159020973) is 31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene].
What is the SMILES notation for 31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene]?
The canonical SMILES for 31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene] is c1ccc(-c2cc[n+]3c(c2)-c2cccc4c2C32c3c(ccc5c6ncccc6n6c7ccccc7[n+]2c6c35)C42c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene]?
The InChIKey is NLQNMEJZOAEZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4/c1-2-12-29(13-3-1)30-25-27-51-42(28-30)33-16-10-19-37-44(33)49(51)45-38(48(37)35-17-6-4-14-31(35)32-15-5-7-18-36(32)48)24-23-34-43(45)47-52(41-22-11-26-50-46(34)41)39-20-8-9-21-40(39)53(47)49/h1-28H/q+2.
What are the key properties of 31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene]?
31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene] has a molecular weight of 672.79 g/mol, XLogP of 9.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene] is sourced from PubChem (CID 159020973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).