CID 164754696

C128H103NO2 — CID 164754696

IUPAC—
SMILESCCCCCCCC1(CCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(N(c6ccc7c(c6)C(C)(C)c6c8c(c9c(oc%10ccccc%109)c6-7)-c6ccccc6C8(C)C)c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6cc8c(cc6-7)C6(c7ccccc7-c7ccccc76)c6ccc7oc9ccccc9c7c6-8)cc5)ccc3-4)cc21
InChIInChI=1S/C128H103NO2/c1-9-11-13-15-33-67-126(68-34-16-14-12-10-2)99-44-26-17-35-83(99)90-62-55-79(71-108(90)126)78-54-61-89-88-60-53-77(69-105(88)123(3,4)106(89)70-78)76-51-56-80(57-52-76)129(81-59-64-93-107(72-81)125(7,8)121-119(93)122-118(95-42-24-32-50-113(95)131-122)117-92-40-22-25-43-98(92)124(5,6)120(117)121)82-58-63-91-96-74-111-97(75-110(96)128(109(91)73-82)102-47-29-20-38-86(102)87-39-21-30-48-103(87)128)115-104(65-66-114-116(115)94-41-23-31-49-112(94)130-114)127(111)100-45-27-18-36-84(100)85-37-19-28-46-101(85)127/h17-32,35-66,69-75H,9-16,33-34,67-68H2,1-8H3
InChIKeyIZTWSMSSVRFGDH-UHFFFAOYSA-N
MW1687.24 g/mol
LogP34.88
Rot. Bonds17

About CID 164754696

CID 164754696 (PubChem CID 164754696) has the molecular formula C128H103NO2 and a molecular weight of 1687.24 g/mol.

Molecular Properties

Compound NameCID 164754696
PubChem CID164754696
Molecular FormulaC128H103NO2
Molecular Weight1687.24 g/mol
Exact Mass1685.80
IUPAC Name—
SMILESCCCCCCCC1(CCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(N(c6ccc7c(c6)C(C)(C)c6c8c(c9c(oc%10ccccc%109)c6-7)-c6ccccc6C8(C)C)c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6cc8c(cc6-7)C6(c7ccccc7-c7ccccc76)c6ccc7oc9ccccc9c7c6-8)cc5)ccc3-4)cc21
InChIInChI=1S/C128H103NO2/c1-9-11-13-15-33-67-126(68-34-16-14-12-10-2)99-44-26-17-35-83(99)90-62-55-79(71-108(90)126)78-54-61-89-88-60-53-77(69-105(88)123(3,4)106(89)70-78)76-51-56-80(57-52-76)129(81-59-64-93-107(72-81)125(7,8)121-119(93)122-118(95-42-24-32-50-113(95)131-122)117-92-40-22-25-43-98(92)124(5,6)120(117)121)82-58-63-91-96-74-111-97(75-110(96)128(109(91)73-82)102-47-29-20-38-86(102)87-39-21-30-48-103(87)128)115-104(65-66-114-116(115)94-41-23-31-49-112(94)130-114)127(111)100-45-27-18-36-84(100)85-37-19-28-46-101(85)127/h17-32,35-66,69-75H,9-16,33-34,67-68H2,1-8H3
InChIKeyIZTWSMSSVRFGDH-UHFFFAOYSA-N
XLogP34.88
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001687.24
LogP ≤ 534.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-18,18,21,21-tetramethyl-N-(15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164754744
N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-18,18,21,21-tetramethyl-N-(15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine
CID 164754655
N-[11-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164801227
N-[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-18,18,21,21-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine
CID 139482910
15-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-N-[12-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl]-18,18,21,21-tetramethyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaen-24-amine
CID 164754672
N-[11-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-[4-[7-(9-heptyl-9-pentylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 165378132
18,18,21,21-tetramethyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 146439795
N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-(14,14-diheptyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164801088
N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164754671
15-N,15-N-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-18,18,21,21-tetramethyl-24-N,24-N-diphenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine
CID 155458207
24-N,24-N-bis[4-[7-[4-(9,9-dioctylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]-18,18,21,21-tetramethyl-15-N,15-N-diphenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine
CID 139483256
N-[11-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 165378157

Frequently Asked Questions

What is the IUPAC name of CID 164754696?
The IUPAC name of CID 164754696 (CID 164754696) is not available.
What is the SMILES notation for CID 164754696?
The canonical SMILES for CID 164754696 is CCCCCCCC1(CCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(N(c6ccc7c(c6)C(C)(C)c6c8c(c9c(oc%10ccccc%109)c6-7)-c6ccccc6C8(C)C)c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6cc8c(cc6-7)C6(c7ccccc7-c7ccccc76)c6ccc7oc9ccccc9c7c6-8)cc5)ccc3-4)cc21.
What is the InChIKey of CID 164754696?
The InChIKey is IZTWSMSSVRFGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H103NO2/c1-9-11-13-15-33-67-126(68-34-16-14-12-10-2)99-44-26-17-35-83(99)90-62-55-79(71-108(90)126)78-54-61-89-88-60-53-77(69-105(88)123(3,4)106(89)70-78)76-51-56-80(57-52-76)129(81-59-64-93-107(72-81)125(7,8)121-119(93)122-118(95-42-24-32-50-113(95)131-122)117-92-40-22-25-43-98(92)124(5,6)120(117)121)82-58-63-91-96-74-111-97(75-110(96)128(109(91)73-82)102-47-29-20-38-86(102)87-39-21-30-48-103(87)128)115-104(65-66-114-116(115)94-41-23-31-49-112(94)130-114)127(111)100-45-27-18-36-84(100)85-37-19-28-46-101(85)127/h17-32,35-66,69-75H,9-16,33-34,67-68H2,1-8H3.
What are the key properties of CID 164754696?
CID 164754696 has a molecular weight of 1687.24 g/mol, XLogP of 34.88, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164754696 is sourced from PubChem (CID 164754696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).