N-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine

C51H41N3 — CID 137427924

IUPACN-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(C4=CC5(C)c6ccccc6N(c6ccccc6)[C@H]5C=C4)cc3)c3ccc(-c4cccnc4)cc3)cc21
InChIInChI=1S/C51H41N3/c1-50(2)45-16-8-7-15-43(45)44-29-28-42(32-47(44)50)53(41-26-21-36(22-27-41)38-12-11-31-52-34-38)40-24-19-35(20-25-40)37-23-30-49-51(3,33-37)46-17-9-10-18-48(46)54(49)39-13-5-4-6-14-39/h4-34,49H,1-3H3/t49-,51?/m0/s1
InChIKeyDMMLQNNCQDESKY-WNSOZABDSA-N
MW695.91 g/mol
LogP12.96
Rot. Bonds6

About N-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine

N-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine (PubChem CID 137427924) has the molecular formula C51H41N3 and a molecular weight of 695.91 g/mol. Its IUPAC name is N-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine.

Molecular Properties

Compound NameN-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine
PubChem CID137427924
Molecular FormulaC51H41N3
Molecular Weight695.91 g/mol
Exact Mass695.33
IUPAC NameN-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(C4=CC5(C)c6ccccc6N(c6ccccc6)[C@H]5C=C4)cc3)c3ccc(-c4cccnc4)cc3)cc21
InChIInChI=1S/C51H41N3/c1-50(2)45-16-8-7-15-43(45)44-29-28-42(32-47(44)50)53(41-26-21-36(22-27-41)38-12-11-31-52-34-38)40-24-19-35(20-25-40)37-23-30-49-51(3,33-37)46-17-9-10-18-48(46)54(49)39-13-5-4-6-14-39/h4-34,49H,1-3H3/t49-,51?/m0/s1
InChIKeyDMMLQNNCQDESKY-WNSOZABDSA-N
XLogP12.96
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine;9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(3-pyridin-3-ylphenyl)fluoren-2-amine;9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)fluoren-2-amine
CID 158303930
9,9-dimethyl-N-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 144896810
9,9-dimethyl-N-[4-(10-phenylphenazin-5-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 90120877
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
3,3,24,24-tetramethyl-N-phenyl-29-(3-pyridin-3-ylphenyl)-N-(4-pyridin-3-ylphenyl)-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,17(25),18,20,22,26-tridecaen-6-amine
CID 130381667
N,N-bis(9,9-dimethylfluoren-2-yl)-9-phenylcarbazol-3-amine;9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-N-(3-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)fluoren-2-amine
CID 161461868
N,N-bis(9,9-dimethylfluoren-2-yl)-9-phenylcarbazol-3-amine;N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-(4-pyridin-3-ylphenyl)carbazol-3-amine;9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-N-(3-phenylphenyl)fluoren-2-amine
CID 159097334
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
9,9-dimethyl-N-[4-(1-methyl-9-phenyl-1,2-dihydrocarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)fluoren-2-amine
CID 155064803
N-[4-(9,9-dimethyl-10-phenylacridin-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 58489884
9,9-dimethyl-N-phenyl-N-[4-[2-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 90889703

Frequently Asked Questions

What is the IUPAC name of N-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine?
The IUPAC name of N-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine (CID 137427924) is N-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine.
What is the SMILES notation for N-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine?
The canonical SMILES for N-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(C4=CC5(C)c6ccccc6N(c6ccccc6)[C@H]5C=C4)cc3)c3ccc(-c4cccnc4)cc3)cc21.
What is the InChIKey of N-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine?
The InChIKey is DMMLQNNCQDESKY-WNSOZABDSA-N. The full InChI is InChI=1S/C51H41N3/c1-50(2)45-16-8-7-15-43(45)44-29-28-42(32-47(44)50)53(41-26-21-36(22-27-41)38-12-11-31-52-34-38)40-24-19-35(20-25-40)37-23-30-49-51(3,33-37)46-17-9-10-18-48(46)54(49)39-13-5-4-6-14-39/h4-34,49H,1-3H3/t49-,51?/m0/s1.
What are the key properties of N-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine?
N-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine has a molecular weight of 695.91 g/mol, XLogP of 12.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(9aS)-4a-methyl-9-phenyl-9aH-carbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-pyridin-3-ylphenyl)fluoren-2-amine is sourced from PubChem (CID 137427924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).