3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole

C50H31N — CID 58645120

IUPAC3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole
SMILESC1=CC2C=Cc3c(-c4ccc5c(c4)c4cc(-c6ccc7ccc8cccc9ccc6c7c89)ccc4n5-c4ccccc4)ccc4c3C2C(=C1)C=C4
InChIInChI=1S/C50H31N/c1-2-10-38(11-3-1)51-45-26-20-36(39-22-16-34-14-12-30-6-4-8-32-18-24-41(39)49(34)47(30)32)28-43(45)44-29-37(21-27-46(44)51)40-23-17-35-15-13-31-7-5-9-33-19-25-42(40)50(35)48(31)33/h1-29,32,47H
InChIKeyTWFNSHUIVJRCTC-UHFFFAOYSA-N
MW645.81 g/mol
LogP13.26
Rot. Bonds3

About 3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole

3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole (PubChem CID 58645120) has the molecular formula C50H31N and a molecular weight of 645.81 g/mol. Its IUPAC name is 3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole.

Molecular Properties

Compound Name3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole
PubChem CID58645120
Molecular FormulaC50H31N
Molecular Weight645.81 g/mol
Exact Mass645.25
IUPAC Name3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole
SMILESC1=CC2C=Cc3c(-c4ccc5c(c4)c4cc(-c6ccc7ccc8cccc9ccc6c7c89)ccc4n5-c4ccccc4)ccc4c3C2C(=C1)C=C4
InChIInChI=1S/C50H31N/c1-2-10-38(11-3-1)51-45-26-20-36(39-22-16-34-14-12-30-6-4-8-32-18-24-41(39)49(34)47(30)32)28-43(45)44-29-37(21-27-46(44)51)40-23-17-35-15-13-31-7-5-9-33-19-25-42(40)50(35)48(31)33/h1-29,32,47H
InChIKeyTWFNSHUIVJRCTC-UHFFFAOYSA-N
XLogP13.26
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 513.26
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

1-[3-[4-[3-(8a,10c-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyrene;1-[3-[4-[3-(6-naphthalen-1-yl-8a,10c-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyrene;1-[3-[4-[3-(6-phenyl-8a,10c-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyrene;1-phenyl-6-[3-[4-[3-(6-phenyl-8a,10c-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyrene
CID 167626883
5-(8a,10c-dihydropyren-1-yl)-2-[(4-phenylphenyl)-(5-pyren-1-ylpyrimidin-2-yl)phosphoryl]pyrimidine
CID 131994018
5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole
CID 163976938
CID 88964232
CID 88964232
9-phenyl-2-[6-(9-phenylcarbazol-2-yl)pyren-1-yl]carbazole
CID 139341260
12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 121246518
9-[3-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole;9-[4-(8-naphthalen-2-ylpyren-1-yl)phenyl]carbazole;9-[3-(6-phenylpyren-1-yl)phenyl]carbazole
CID 160792996
9-phenyl-2-[4-phenyl-2-(4-pyren-1-ylphenyl)quinazolin-6-yl]carbazole
CID 145158981
3-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)-9-phenylcarbazole
CID 143844259
9-[3-[6-(3-carbazol-9-ylphenyl)pyren-1-yl]phenyl]carbazole
CID 172537457
3-[6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)naphthalen-2-yl]-6,9-diphenylcarbazole
CID 58988845
3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-9-phenyl-6-(7,8,9,10-tetraphenylfluoranthen-3-yl)carbazole
CID 58988745

Frequently Asked Questions

What is the IUPAC name of 3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole?
The IUPAC name of 3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole (CID 58645120) is 3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole.
What is the SMILES notation for 3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole?
The canonical SMILES for 3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole is C1=CC2C=Cc3c(-c4ccc5c(c4)c4cc(-c6ccc7ccc8cccc9ccc6c7c89)ccc4n5-c4ccccc4)ccc4c3C2C(=C1)C=C4.
What is the InChIKey of 3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole?
The InChIKey is TWFNSHUIVJRCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N/c1-2-10-38(11-3-1)51-45-26-20-36(39-22-16-34-14-12-30-6-4-8-32-18-24-41(39)49(34)47(30)32)28-43(45)44-29-37(21-27-46(44)51)40-23-17-35-15-13-31-7-5-9-33-19-25-42(40)50(35)48(31)33/h1-29,32,47H.
What are the key properties of 3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole?
3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole has a molecular weight of 645.81 g/mol, XLogP of 13.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8a,10c-dihydropyren-1-yl)-9-phenyl-6-pyren-1-ylcarbazole is sourced from PubChem (CID 58645120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).