2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole

C36H21N — CID 170135140

IUPAC2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole
SMILESc1ccc2c(c1)c1ccccc1c1[nH]c(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc21
InChIInChI=1S/C36H21N/c1-2-12-24-22(10-1)23-11-3-4-13-31(23)36-32(24)20-33(37-36)25-18-19-30-28-15-6-9-21-8-5-14-27(34(21)28)29-17-7-16-26(25)35(29)30/h1-20,37H
InChIKeyDMBFKSWKRCMNET-UHFFFAOYSA-N
MW467.57 g/mol
LogP10.19
Rot. Bonds1

About 2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole

2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole (PubChem CID 170135140) has the molecular formula C36H21N and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole.

Molecular Properties

Compound Name2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole
PubChem CID170135140
Molecular FormulaC36H21N
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole
SMILESc1ccc2c(c1)c1ccccc1c1[nH]c(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc21
InChIInChI=1S/C36H21N/c1-2-12-24-22(10-1)23-11-3-4-13-31(23)36-32(24)20-33(37-36)25-18-19-30-28-15-6-9-21-8-5-14-27(34(21)28)29-17-7-16-26(25)35(29)30/h1-20,37H
InChIKeyDMBFKSWKRCMNET-UHFFFAOYSA-N
XLogP10.19
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-2-yl-1H-phenanthro[9,10-b]pyrrole
CID 170135047
23-azaoctacyclo[16.15.0.02,15.05,14.06,11.021,33.022,30.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,19,21(33),22(30),24,26,28,31-hexadecaene
CID 141416725
9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene
CID 58835648
3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 149000939
3-(2-phenylphenyl)perylene
CID 174610298
3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
CID 140818378
4,9-diphenyl-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
CID 164666039
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene
CID 155105236
decacyclo[22.9.2.17,11.02,20.04,18.06,16.021,34.025,30.031,35.015,36]hexatriaconta-1(34),2,4,6(16),7,9,11(36),12,14,17,19,21,23,25,27,29,31(35),32-octadecaene
CID 150178057
2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole
CID 142724340
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616

Frequently Asked Questions

What is the IUPAC name of 2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole?
The IUPAC name of 2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole (CID 170135140) is 2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole.
What is the SMILES notation for 2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole?
The canonical SMILES for 2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole is c1ccc2c(c1)c1ccccc1c1[nH]c(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc21.
What is the InChIKey of 2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole?
The InChIKey is DMBFKSWKRCMNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N/c1-2-12-24-22(10-1)23-11-3-4-13-31(23)36-32(24)20-33(37-36)25-18-19-30-28-15-6-9-21-8-5-14-27(34(21)28)29-17-7-16-26(25)35(29)30/h1-20,37H.
What are the key properties of 2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole?
2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole has a molecular weight of 467.57 g/mol, XLogP of 10.19, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole is sourced from PubChem (CID 170135140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).