2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin

C76H50Br8N8 — CID 101411549

IUPAC2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin
SMILESCCn1c2ccccc2c2cc(-c3c4nc(c(-c5ccc6c(c5)c5ccccc5n6CC)c5[nH]c(c(Br)c5Br)c(-c5ccc6c(c5)c5ccccc5n6CC)c5nc(c(-c6ccc7c(c6)c6ccccc6n7CC)c6[nH]c3c(Br)c6Br)C(Br)=C5Br)C(Br)=C4Br)ccc21
InChIInChI=1S/C76H50Br8N8/c1-5-89-49-21-13-9-17-41(49)45-33-37(25-29-53(45)89)57-69-61(77)63(79)71(85-69)58(38-26-30-54-46(34-38)42-18-10-14-22-50(42)90(54)6-2)73-65(81)67(83)75(87-73)60(40-28-32-56-48(36-40)44-20-12-16-24-52(44)92(56)8-4)76-68(84)66(82)74(88-76)59(72-64(80)62(78)70(57)86-72)39-27-31-55-47(35-39)43-19-11-15-23-51(43)91(55)7-3/h9-36,85,88H,5-8H2,1-4H3/b69-57-,70-57-,71-58-,72-59-,73-58-,74-59-,75-60-,76-60-
InChIKeyTUENMPCQCDJUSC-HSIZSGCISA-N
MW1714.52 g/mol
LogP25.78
Rot. Bonds8

About 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin

2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin (PubChem CID 101411549) has the molecular formula C76H50Br8N8 and a molecular weight of 1714.52 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin
PubChem CID101411549
Molecular FormulaC76H50Br8N8
Molecular Weight1714.52 g/mol
Exact Mass1705.76
IUPAC Name2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin
SMILESCCn1c2ccccc2c2cc(-c3c4nc(c(-c5ccc6c(c5)c5ccccc5n6CC)c5[nH]c(c(Br)c5Br)c(-c5ccc6c(c5)c5ccccc5n6CC)c5nc(c(-c6ccc7c(c6)c6ccccc6n7CC)c6[nH]c3c(Br)c6Br)C(Br)=C5Br)C(Br)=C4Br)ccc21
InChIInChI=1S/C76H50Br8N8/c1-5-89-49-21-13-9-17-41(49)45-33-37(25-29-53(45)89)57-69-61(77)63(79)71(85-69)58(38-26-30-54-46(34-38)42-18-10-14-22-50(42)90(54)6-2)73-65(81)67(83)75(87-73)60(40-28-32-56-48(36-40)44-20-12-16-24-52(44)92(56)8-4)76-68(84)66(82)74(88-76)59(72-64(80)62(78)70(57)86-72)39-27-31-55-47(35-39)43-19-11-15-23-51(43)91(55)7-3/h9-36,85,88H,5-8H2,1-4H3/b69-57-,70-57-,71-58-,72-59-,73-58-,74-59-,75-60-,76-60-
InChIKeyTUENMPCQCDJUSC-HSIZSGCISA-N
XLogP25.78
TPSA77.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001714.52
LogP ≤ 525.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin (CID 101411549) is 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin is CCn1c2ccccc2c2cc(-c3c4nc(c(-c5ccc6c(c5)c5ccccc5n6CC)c5[nH]c(c(Br)c5Br)c(-c5ccc6c(c5)c5ccccc5n6CC)c5nc(c(-c6ccc7c(c6)c6ccccc6n7CC)c6[nH]c3c(Br)c6Br)C(Br)=C5Br)C(Br)=C4Br)ccc21.
What is the InChIKey of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin?
The InChIKey is TUENMPCQCDJUSC-HSIZSGCISA-N. The full InChI is InChI=1S/C76H50Br8N8/c1-5-89-49-21-13-9-17-41(49)45-33-37(25-29-53(45)89)57-69-61(77)63(79)71(85-69)58(38-26-30-54-46(34-38)42-18-10-14-22-50(42)90(54)6-2)73-65(81)67(83)75(87-73)60(40-28-32-56-48(36-40)44-20-12-16-24-52(44)92(56)8-4)76-68(84)66(82)74(88-76)59(72-64(80)62(78)70(57)86-72)39-27-31-55-47(35-39)43-19-11-15-23-51(43)91(55)7-3/h9-36,85,88H,5-8H2,1-4H3/b69-57-,70-57-,71-58-,72-59-,73-58-,74-59-,75-60-,76-60-.
What are the key properties of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin?
2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin has a molecular weight of 1714.52 g/mol, XLogP of 25.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 101411549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).