2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole

C66H61N — CID 59736370

IUPAC2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c(-c5ccc6c7ccc(-c8cc9cc(C(C)(C)C)cc%10ccc%11cc(C(C)(C)C)cc8c%11c%109)cc7n(-c7ccccc7)c6c5)cc(c1)c2c34
InChIInChI=1S/C66H61N/c1-63(2,3)46-26-40-18-20-42-28-48(65(7,8)9)36-55-53(32-44(30-46)59(40)61(42)55)38-22-24-51-52-25-23-39(35-58(52)67(57(51)34-38)50-16-14-13-15-17-50)54-33-45-31-47(64(4,5)6)27-41-19-21-43-29-49(66(10,11)12)37-56(54)62(43)60(41)45/h13-37H,1-12H3
InChIKeyFAQHBXVNXVEZFE-UHFFFAOYSA-N
MW868.22 g/mol
LogP19.10
Rot. Bonds3

About 2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole

2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole (PubChem CID 59736370) has the molecular formula C66H61N and a molecular weight of 868.22 g/mol. Its IUPAC name is 2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole
PubChem CID59736370
Molecular FormulaC66H61N
Molecular Weight868.22 g/mol
Exact Mass867.48
IUPAC Name2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c(-c5ccc6c7ccc(-c8cc9cc(C(C)(C)C)cc%10ccc%11cc(C(C)(C)C)cc8c%11c%109)cc7n(-c7ccccc7)c6c5)cc(c1)c2c34
InChIInChI=1S/C66H61N/c1-63(2,3)46-26-40-18-20-42-28-48(65(7,8)9)36-55-53(32-44(30-46)59(40)61(42)55)38-22-24-51-52-25-23-39(35-58(52)67(57(51)34-38)50-16-14-13-15-17-50)54-33-45-31-47(64(4,5)6)27-41-19-21-43-29-49(66(10,11)12)37-56(54)62(43)60(41)45/h13-37H,1-12H3
InChIKeyFAQHBXVNXVEZFE-UHFFFAOYSA-N
XLogP19.10
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.22
LogP ≤ 519.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole
CID 59736368
2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole
CID 121287520
9-phenyl-2-[6-(9-phenylcarbazol-2-yl)pyren-1-yl]carbazole
CID 139341260
3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole
CID 143844259
2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole
CID 59736353
10-phenyl-20-(9-phenylcarbazol-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90310187
3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole
CID 139341370
9-[4-(7-tert-butyl-3-phenanthren-9-ylpyren-1-yl)phenyl]carbazole;9-[4-[7-tert-butyl-3-[2-(4-phenylphenyl)phenyl]pyren-1-yl]phenyl]carbazole;9-[4-(7-tert-butyl-3-pyren-2-ylpyren-1-yl)phenyl]carbazole
CID 159637471
3-(8-naphthalen-2-ylbenzo[c]phenanthren-5-yl)-9-phenylcarbazole
CID 59282542
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435
3,9-bis(7-tert-butylpyren-2-yl)-11-phenylbenzo[a]carbazole;4,9-bis(6-tert-butylpyren-1-yl)-11-phenylbenzo[a]carbazole;4,9-bis(7-tert-butylpyren-2-yl)-11-phenylbenzo[a]carbazole;3,7-bis(7-tert-butylpyren-2-yl)-5-phenylbenzo[b]carbazole;3,9-bis(7-methylpyren-2-yl)-11-phenylbenzo[a]carbazole;11-phenyl-3,9-bis(6-phenylpyren-1-yl)benzo[a]carbazole
CID 158865758
9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176824256

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole?
The IUPAC name of 2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole (CID 59736370) is 2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole.
What is the SMILES notation for 2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole?
The canonical SMILES for 2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole is CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c(-c5ccc6c7ccc(-c8cc9cc(C(C)(C)C)cc%10ccc%11cc(C(C)(C)C)cc8c%11c%109)cc7n(-c7ccccc7)c6c5)cc(c1)c2c34.
What is the InChIKey of 2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole?
The InChIKey is FAQHBXVNXVEZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H61N/c1-63(2,3)46-26-40-18-20-42-28-48(65(7,8)9)36-55-53(32-44(30-46)59(40)61(42)55)38-22-24-51-52-25-23-39(35-58(52)67(57(51)34-38)50-16-14-13-15-17-50)54-33-45-31-47(64(4,5)6)27-41-19-21-43-29-49(66(10,11)12)37-56(54)62(43)60(41)45/h13-37H,1-12H3.
What are the key properties of 2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole?
2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole has a molecular weight of 868.22 g/mol, XLogP of 19.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2,7-ditert-butylpyren-4-yl)-9-phenylcarbazole is sourced from PubChem (CID 59736370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).