N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine — IUPAC name, SMILES, InChIKey & properties

Name: N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine

N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine (PubChem CID 164801201) has the molecular formula C106H97NO2 and a molecular weight of 1416.95 g/mol. Its IUPAC name is N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine.

Molecular Properties

Compound Name	N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine
PubChem CID	164801201
Molecular Formula	C106H97NO2
Molecular Weight	1416.95 g/mol
Exact Mass	1415.75
IUPAC Name	N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine
SMILES	CCCCCCCC1(CCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(N(c6ccc7c(c6)C(C)(C)c6cc(-c8cccc(C)c8)c8oc9ccccc9c8c6-7)c6ccc7c(c6)C(C)(C)c6c8c(c9c(oc%10ccccc%109)c6-7)-c6ccccc6C8(C)C)cc5)ccc3-4)cc21
InChI	InChI=1S/C106H97NO2/c1-12-14-16-18-28-55-106(56-29-19-17-15-13-2)84-38-25-20-33-73(84)76-52-45-68(60-89(76)106)67-44-51-75-74-50-43-66(58-85(74)102(4,5)86(75)59-67)65-41-46-70(47-42-65)107(71-48-53-78-87(61-71)103(6,7)90-63-82(69-32-30-31-64(3)57-69)100-95(93(78)90)80-35-22-26-39-91(80)108-100)72-49-54-79-88(62-72)105(10,11)99-97(79)101-96(81-36-23-27-40-92(81)109-101)94-77-34-21-24-37-83(77)104(8,9)98(94)99/h20-27,30-54,57-63H,12-19,28-29,55-56H2,1-11H3
InChIKey	ODSBWBPIRBAPPV-UHFFFAOYSA-N
XLogP	30.48
TPSA	29.52 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	18
Heavy Atoms	109
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1416.95
LogP ≤ 5	30.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Analyze N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine?

The IUPAC name of N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine (CID 164801201) is N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine.

What is the SMILES notation for N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine?

The canonical SMILES for N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine is CCCCCCCC1(CCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(N(c6ccc7c(c6)C(C)(C)c6cc(-c8cccc(C)c8)c8oc9ccccc9c8c6-7)c6ccc7c(c6)C(C)(C)c6c8c(c9c(oc%10ccccc%109)c6-7)-c6ccccc6C8(C)C)cc5)ccc3-4)cc21.

What is the InChIKey of N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine?

The InChIKey is ODSBWBPIRBAPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H97NO2/c1-12-14-16-18-28-55-106(56-29-19-17-15-13-2)84-38-25-20-33-73(84)76-52-45-68(60-89(76)106)67-44-51-75-74-50-43-66(58-85(74)102(4,5)86(75)59-67)65-41-46-70(47-42-65)107(71-48-53-78-87(61-71)103(6,7)90-63-82(69-32-30-31-64(3)57-69)100-95(93(78)90)80-35-22-26-39-91(80)108-100)72-49-54-79-88(62-72)105(10,11)99-97(79)101-96(81-36-23-27-40-92(81)109-101)94-77-34-21-24-37-83(77)104(8,9)98(94)99/h20-27,30-54,57-63H,12-19,28-29,55-56H2,1-11H3.

What are the key properties of N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine?

Where does this data come from?

All data for N-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-N-[14,14-dimethyl-11-(3-methylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine is sourced from PubChem (CID 164801201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).