CID 126612073

C86H57NO — CID 126612073

IUPAC—
SMILESCC1(C)c2cc3c(cc2-c2cc4c(cc21)-c1ccccc1C41c2ccccc2-c2ccccc21)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc2c(cc1O3)C(C)(C)c1cc3c(cc1-2)C1(c2ccccc2-c2ccccc21)c1ccccc1-3
InChIInChI=1S/C86H57NO/c1-83(2)72-42-60-58-32-15-21-40-70(58)85(66-36-17-11-28-54(66)55-29-12-18-37-67(55)85)76(60)44-62(72)64-46-78-80(48-74(64)83)88-81-49-75-65(47-79(81)87(78)82-52(50-24-7-5-8-25-50)34-23-35-53(82)51-26-9-6-10-27-51)63-45-77-61(43-73(63)84(75,3)4)59-33-16-22-41-71(59)86(77)68-38-19-13-30-56(68)57-31-14-20-39-69(57)86/h5-49H,1-4H3
InChIKeyKJQPWMOHNCMYTQ-UHFFFAOYSA-N
MW1120.41 g/mol
LogP21.90
Rot. Bonds3

About CID 126612073

CID 126612073 (PubChem CID 126612073) has the molecular formula C86H57NO and a molecular weight of 1120.41 g/mol.

Molecular Properties

Compound NameCID 126612073
PubChem CID126612073
Molecular FormulaC86H57NO
Molecular Weight1120.41 g/mol
Exact Mass1119.44
IUPAC Name—
SMILESCC1(C)c2cc3c(cc2-c2cc4c(cc21)-c1ccccc1C41c2ccccc2-c2ccccc21)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc2c(cc1O3)C(C)(C)c1cc3c(cc1-2)C1(c2ccccc2-c2ccccc21)c1ccccc1-3
InChIInChI=1S/C86H57NO/c1-83(2)72-42-60-58-32-15-21-40-70(58)85(66-36-17-11-28-54(66)55-29-12-18-37-67(55)85)76(60)44-62(72)64-46-78-80(48-74(64)83)88-81-49-75-65(47-79(81)87(78)82-52(50-24-7-5-8-25-50)34-23-35-53(82)51-26-9-6-10-27-51)63-45-77-61(43-73(63)84(75,3)4)59-33-16-22-41-71(59)86(77)68-38-19-13-30-56(68)57-31-14-20-39-69(57)86/h5-49H,1-4H3
InChIKeyKJQPWMOHNCMYTQ-UHFFFAOYSA-N
XLogP21.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.41
LogP ≤ 521.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-diphenylphenyl)-12,12,20,20-tetramethyl-16-oxa-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
CID 126612072
10-[2,6-bis(4-phenylphenyl)phenyl]-2,8-bis(12,12,22,22-tetramethyl-9-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-undecaenyl)phenoxazine
CID 126612166
12,12,20,20-tetraphenyl-2-(2-phenylphenyl)-16-oxa-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
CID 126612035
10-(2,6-diphenylphenyl)-3,7-bis(4-phenylphenyl)phenoxazine
CID 140898462
2,8-bis(7,7-dimethylbenzo[g]fluoren-9-yl)-10-(2,6-diphenylphenyl)phenoxazine
CID 126612060
14,14-dimethyl-N-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-amine
CID 170656265
10,10,21,21-tetramethyl-14-(2'-phenyl-9,9'-spirobi[fluorene]-4-yl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 129258966
16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
CID 172518595
N-[4-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 155428212
19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
CID 172518576
9,9-dimethyl-10-(7-phenyl-9,9'-spirobi[fluorene]-4-yl)acridine
CID 129258942
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-(9,9-dimethylfluoren-4-yl)-N-(9,9'-spirobi[fluorene]-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-amine;N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine;N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 159413371

Frequently Asked Questions

What is the IUPAC name of CID 126612073?
The IUPAC name of CID 126612073 (CID 126612073) is not available.
What is the SMILES notation for CID 126612073?
The canonical SMILES for CID 126612073 is CC1(C)c2cc3c(cc2-c2cc4c(cc21)-c1ccccc1C41c2ccccc2-c2ccccc21)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc2c(cc1O3)C(C)(C)c1cc3c(cc1-2)C1(c2ccccc2-c2ccccc21)c1ccccc1-3.
What is the InChIKey of CID 126612073?
The InChIKey is KJQPWMOHNCMYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H57NO/c1-83(2)72-42-60-58-32-15-21-40-70(58)85(66-36-17-11-28-54(66)55-29-12-18-37-67(55)85)76(60)44-62(72)64-46-78-80(48-74(64)83)88-81-49-75-65(47-79(81)87(78)82-52(50-24-7-5-8-25-50)34-23-35-53(82)51-26-9-6-10-27-51)63-45-77-61(43-73(63)84(75,3)4)59-33-16-22-41-71(59)86(77)68-38-19-13-30-56(68)57-31-14-20-39-69(57)86/h5-49H,1-4H3.
What are the key properties of CID 126612073?
CID 126612073 has a molecular weight of 1120.41 g/mol, XLogP of 21.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 126612073 is sourced from PubChem (CID 126612073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).