5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin

C84H78N4 — CID 5242801

IUPAC5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1c3c(cc4c1C1CCC4C1)C1CCC3C1)c1nc(c(-c3c4c(cc5c3C3CCC5C3)C3CCC4C3)c3ccc([nH]3)c(-c3c4c(cc5c3C3CCC5C3)C3CCC4C3)c3ccc([nH]3)c2-c2c3c(cc4c2C2CCC4C2)C2CCC3C2)C=C1
InChIInChI=1S/C84H78N4/c1-9-45-25-37(1)53-33-54-38-2-10-46(26-38)70(54)81(69(45)53)77-61-17-19-63(85-61)78(82-71-47-11-3-39(27-47)55(71)34-56-40-4-12-48(28-40)72(56)82)65-21-23-67(87-65)80(84-75-51-15-7-43(31-51)59(75)36-60-44-8-16-52(32-44)76(60)84)68-24-22-66(88-68)79(64-20-18-62(77)86-64)83-73-49-13-5-41(29-49)57(73)35-58-42-6-14-50(30-42)74(58)83/h17-24,33-52,85-86H,1-16,25-32H2/b77-61+,77-62+,78-63+,78-65+,79-64+,79-66+,80-67+,80-68+
InChIKeyIBRAQBFZLHGASX-MUWFNOMMSA-N
MW1143.58 g/mol
LogP22.24
Rot. Bonds4

About 5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin

5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin (PubChem CID 5242801) has the molecular formula C84H78N4 and a molecular weight of 1143.58 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin
PubChem CID5242801
Molecular FormulaC84H78N4
Molecular Weight1143.58 g/mol
Exact Mass1142.62
IUPAC Name5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1c3c(cc4c1C1CCC4C1)C1CCC3C1)c1nc(c(-c3c4c(cc5c3C3CCC5C3)C3CCC4C3)c3ccc([nH]3)c(-c3c4c(cc5c3C3CCC5C3)C3CCC4C3)c3ccc([nH]3)c2-c2c3c(cc4c2C2CCC4C2)C2CCC3C2)C=C1
InChIInChI=1S/C84H78N4/c1-9-45-25-37(1)53-33-54-38-2-10-46(26-38)70(54)81(69(45)53)77-61-17-19-63(85-61)78(82-71-47-11-3-39(27-47)55(71)34-56-40-4-12-48(28-40)72(56)82)65-21-23-67(87-65)80(84-75-51-15-7-43(31-51)59(75)36-60-44-8-16-52(32-44)76(60)84)68-24-22-66(88-68)79(64-20-18-62(77)86-64)83-73-49-13-5-41(29-49)57(73)35-58-42-6-14-50(30-42)74(58)83/h17-24,33-52,85-86H,1-16,25-32H2/b77-61+,77-62+,78-63+,78-65+,79-64+,79-66+,80-67+,80-68+
InChIKeyIBRAQBFZLHGASX-MUWFNOMMSA-N
XLogP22.24
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.58
LogP ≤ 522.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin with MolForge

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Related Compounds

(1S,5S,8R,12R)-10-[10,15,20-tris[(1R,5R,8S,12S)-10-sulfo-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-trienyl]-21,23-dihydroporphyrin-5-yl]pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene-3-sulfonic acid
CID 136731654
carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide
CID 11029675
2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102382676
5,10,15,20-tetrakis(4-bromo-2,6-dichlorophenyl)-21,22-dihydroporphyrin
CID 10796407
15-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]-5,10-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
CID 137265355
3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile
CID 10771772
5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;hydrochloride
CID 172772956
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 100930941
(2R,3S)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2,3-diol
CID 136715659
cobalt(2+);5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 175701182
5,10,15,20-tetrakis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135546579

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin (CID 5242801) is 5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin is C1=Cc2nc1c(-c1c3c(cc4c1C1CCC4C1)C1CCC3C1)c1nc(c(-c3c4c(cc5c3C3CCC5C3)C3CCC4C3)c3ccc([nH]3)c(-c3c4c(cc5c3C3CCC5C3)C3CCC4C3)c3ccc([nH]3)c2-c2c3c(cc4c2C2CCC4C2)C2CCC3C2)C=C1.
What is the InChIKey of 5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin?
The InChIKey is IBRAQBFZLHGASX-MUWFNOMMSA-N. The full InChI is InChI=1S/C84H78N4/c1-9-45-25-37(1)53-33-54-38-2-10-46(26-38)70(54)81(69(45)53)77-61-17-19-63(85-61)78(82-71-47-11-3-39(27-47)55(71)34-56-40-4-12-48(28-40)72(56)82)65-21-23-67(87-65)80(84-75-51-15-7-43(31-51)59(75)36-60-44-8-16-52(32-44)76(60)84)68-24-22-66(88-68)79(64-20-18-62(77)86-64)83-73-49-13-5-41(29-49)57(73)35-58-42-6-14-50(30-42)74(58)83/h17-24,33-52,85-86H,1-16,25-32H2/b77-61+,77-62+,78-63+,78-65+,79-64+,79-66+,80-67+,80-68+.
What are the key properties of 5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin?
5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin has a molecular weight of 1143.58 g/mol, XLogP of 22.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 5242801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).