N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine

C45H31NO — CID 170140140

IUPACN-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3cc4ccccc4c4ccc5ccccc5c34)cc21
InChIInChI=1S/C45H31NO/c1-45(2)39-17-9-7-15-34(39)35-23-20-30(26-40(35)45)46(31-21-24-37-36-16-8-10-18-42(36)47-43(37)27-31)41-25-29-12-4-5-13-32(29)38-22-19-28-11-3-6-14-33(28)44(38)41/h3-27H,1-2H3
InChIKeyRJWXJZRBVZUAIP-UHFFFAOYSA-N
MW601.75 g/mol
LogP12.82
Rot. Bonds3

About N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine

N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine (PubChem CID 170140140) has the molecular formula C45H31NO and a molecular weight of 601.75 g/mol. Its IUPAC name is N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
PubChem CID170140140
Molecular FormulaC45H31NO
Molecular Weight601.75 g/mol
Exact Mass601.24
IUPAC NameN-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3cc4ccccc4c4ccc5ccccc5c34)cc21
InChIInChI=1S/C45H31NO/c1-45(2)39-17-9-7-15-34(39)35-23-20-30(26-40(35)45)46(31-21-24-37-36-16-8-10-18-42(36)47-43(37)27-31)41-25-29-12-4-5-13-32(29)38-22-19-28-11-3-6-14-33(28)44(38)41/h3-27H,1-2H3
InChIKeyRJWXJZRBVZUAIP-UHFFFAOYSA-N
XLogP12.82
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-chrysen-5-yl-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-2-amine
CID 170140041
N-dibenzofuran-3-yl-N-(9,9-dimethylfluoren-2-yl)-9-phenylnaphtho[2,1-b][1]benzofuran-11-amine
CID 170675083
N-[4-[4-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]phenyl]phenyl]-N-naphthalen-1-yldibenzofuran-3-amine
CID 71126681
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779391
2-N,2-N-di(dibenzofuran-3-yl)-9,9-dimethyl-7-N-phenanthren-9-yl-7-N-phenylfluorene-2,7-diamine
CID 89295879
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine
CID 159623488
N-(9,9-dimethylfluoren-2-yl)-N-phenylpentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-10-amine
CID 167087586
N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,3-b][1]benzofuran-3-amine
CID 176583322
N,N-bis(9,9-dimethylfluoren-2-yl)chrysen-2-amine
CID 170139827
N-(9,9-dimethylfluoren-2-yl)-N-(2,4-dinaphthalen-1-yl-6-phenylphenyl)dibenzofuran-3-amine
CID 155623473
N-(4-chrysen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-2-amine
CID 170140187
5-N-dibenzofuran-3-yl-16-N-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633503

Frequently Asked Questions

What is the IUPAC name of N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine?
The IUPAC name of N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine (CID 170140140) is N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine.
What is the SMILES notation for N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine?
The canonical SMILES for N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3cc4ccccc4c4ccc5ccccc5c34)cc21.
What is the InChIKey of N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine?
The InChIKey is RJWXJZRBVZUAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NO/c1-45(2)39-17-9-7-15-34(39)35-23-20-30(26-40(35)45)46(31-21-24-37-36-16-8-10-18-42(36)47-43(37)27-31)41-25-29-12-4-5-13-32(29)38-22-19-28-11-3-6-14-33(28)44(38)41/h3-27H,1-2H3.
What are the key properties of N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine?
N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine has a molecular weight of 601.75 g/mol, XLogP of 12.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine is sourced from PubChem (CID 170140140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).