CID 168838213

C70H61N — CID 168838213

IUPAC—
SMILESCc1ccc(N(c2ccc3c(c2)C2(CCCCC2)c2cc4c(cc2-3)C(C)(C)c2ccc3ccccc3c2-4)c2ccc3c(c2)C2(CCCCC2)c2cc4c(cc2-3)C2(CC2)c2ccc3ccccc3c2-4)c(C)c1
InChIInChI=1S/C70H61N/c1-42-19-28-64(43(2)35-42)71(46-22-24-50-52-38-58-54(40-61(52)68(59(50)36-46)29-11-5-12-30-68)65-48-17-9-7-15-44(48)20-26-56(65)67(58,3)4)47-23-25-51-53-39-63-55(41-62(53)69(60(51)37-47)31-13-6-14-32-69)66-49-18-10-8-16-45(49)21-27-57(66)70(63)33-34-70/h7-10,15-28,35-41H,5-6,11-14,29-34H2,1-4H3
InChIKeyAFPOVSREGWSSRH-UHFFFAOYSA-N
MW916.26 g/mol
LogP18.91
Rot. Bonds3

About CID 168838213

CID 168838213 (PubChem CID 168838213) has the molecular formula C70H61N and a molecular weight of 916.26 g/mol.

Molecular Properties

Compound NameCID 168838213
PubChem CID168838213
Molecular FormulaC70H61N
Molecular Weight916.26 g/mol
Exact Mass915.48
IUPAC Name—
SMILESCc1ccc(N(c2ccc3c(c2)C2(CCCCC2)c2cc4c(cc2-3)C(C)(C)c2ccc3ccccc3c2-4)c2ccc3c(c2)C2(CCCCC2)c2cc4c(cc2-3)C2(CC2)c2ccc3ccccc3c2-4)c(C)c1
InChIInChI=1S/C70H61N/c1-42-19-28-64(43(2)35-42)71(46-22-24-50-52-38-58-54(40-61(52)68(59(50)36-46)29-11-5-12-30-68)65-48-17-9-7-15-44(48)20-26-56(65)67(58,3)4)47-23-25-51-53-39-63-55(41-62(53)69(60(51)37-47)31-13-6-14-32-69)66-49-18-10-8-16-45(49)21-27-57(66)70(63)33-34-70/h7-10,15-28,35-41H,5-6,11-14,29-34H2,1-4H3
InChIKeyAFPOVSREGWSSRH-UHFFFAOYSA-N
XLogP18.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.26
LogP ≤ 518.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(12,12-dimethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)-N-(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 153293480
12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene]
CID 164817979
N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(2,5-dimethylphenyl)-7,7-dimethylbenzo[g]fluoren-9-amine
CID 90277980
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-methylphenyl)benzo[g]fluoren-9-amine
CID 164794440
N,N-bis(7,7-dimethylbenzo[g]fluoren-9-yl)-7,7-dimethylbenzo[g]fluoren-9-amine
CID 90272762
6-N-(2,4-dimethylphenyl)-18-N-(3,5-dimethylphenyl)-9,9,21,21-tetramethyl-6-N,18-N-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine;9,9,21,21-tetramethyl-6-N,18-N-bis(4-methylphenyl)-6-N,18-N-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine;9,9,21,21-tetramethyl-6-N,18-N-dinaphthalen-1-yl-6-N,18-N-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine;9,9,21,21-tetramethyl-6-N,18-N-dinaphthalen-2-yl-6-N,18-N-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 159750454
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12,22,22-tetramethyl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 130290138
7,7-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-phenylbenzo[g]fluoren-9-amine
CID 143561123
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-N-(2,6-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 130289962
12,12,22,22-tetramethyl-N-phenanthren-3-yl-N-(4-phenylphenyl)hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 118122815
1-(naphthalen-1-ylmethyl)naphthalene;12,12,19,22,22-pentamethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 143607892
2-N-[4-(N-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]-9,9-dimethyl-2-N,7-N,7-N-triphenylfluorene-2,7-diamine;2-N',7-N',7-N'-triphenyl-2-N'-[4-(N-[7'-(N-phenylanilino)spiro[cyclohexane-1,9'-fluorene]-2'-yl]anilino)phenyl]spiro[cyclohexane-1,9'-fluorene]-2',7'-diamine
CID 159780525

Frequently Asked Questions

What is the IUPAC name of CID 168838213?
The IUPAC name of CID 168838213 (CID 168838213) is not available.
What is the SMILES notation for CID 168838213?
The canonical SMILES for CID 168838213 is Cc1ccc(N(c2ccc3c(c2)C2(CCCCC2)c2cc4c(cc2-3)C(C)(C)c2ccc3ccccc3c2-4)c2ccc3c(c2)C2(CCCCC2)c2cc4c(cc2-3)C2(CC2)c2ccc3ccccc3c2-4)c(C)c1.
What is the InChIKey of CID 168838213?
The InChIKey is AFPOVSREGWSSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H61N/c1-42-19-28-64(43(2)35-42)71(46-22-24-50-52-38-58-54(40-61(52)68(59(50)36-46)29-11-5-12-30-68)65-48-17-9-7-15-44(48)20-26-56(65)67(58,3)4)47-23-25-51-53-39-63-55(41-62(53)69(60(51)37-47)31-13-6-14-32-69)66-49-18-10-8-16-45(49)21-27-57(66)70(63)33-34-70/h7-10,15-28,35-41H,5-6,11-14,29-34H2,1-4H3.
What are the key properties of CID 168838213?
CID 168838213 has a molecular weight of 916.26 g/mol, XLogP of 18.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168838213 is sourced from PubChem (CID 168838213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).